1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

C31H38F3N7O3S — CID 10233189

IUPAC1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCN(C)c1cc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2cn1
InChIInChI=1S/C31H38F3N7O3S/c1-38(2)29-14-27-25(16-36-29)24(15-35-27)20-8-11-39(12-9-20)17-23(42)18-41-28-10-13-40(45(3,43)44)19-26(28)30(37-41)21-4-6-22(7-5-21)31(32,33)34/h4-7,14-16,20,23,35,42H,8-13,17-19H2,1-3H3
InChIKeyROTIPTDFUOXXRR-UHFFFAOYSA-N
MW645.75 g/mol
LogP4.07
Rot. Bonds8

About 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 10233189) has the molecular formula C31H38F3N7O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID10233189
Molecular FormulaC31H38F3N7O3S
Molecular Weight645.75 g/mol
Exact Mass645.27
IUPAC Name1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCN(C)c1cc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2cn1
InChIInChI=1S/C31H38F3N7O3S/c1-38(2)29-14-27-25(16-36-29)24(15-35-27)20-8-11-39(12-9-20)17-23(42)18-41-28-10-13-40(45(3,43)44)19-26(28)30(37-41)21-4-6-22(7-5-21)31(32,33)34/h4-7,14-16,20,23,35,42H,8-13,17-19H2,1-3H3
InChIKeyROTIPTDFUOXXRR-UHFFFAOYSA-N
XLogP4.07
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.75
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 10233189) is 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CN(C)c1cc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2cn1.
What is the InChIKey of 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is ROTIPTDFUOXXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3S/c1-38(2)29-14-27-25(16-36-29)24(15-35-27)20-8-11-39(12-9-20)17-23(42)18-41-28-10-13-40(45(3,43)44)19-26(28)30(37-41)21-4-6-22(7-5-21)31(32,33)34/h4-7,14-16,20,23,35,42H,8-13,17-19H2,1-3H3.
What are the key properties of 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 645.75 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 10233189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).